Machine learning methods for small data challenges in molecular science
B Dou, Z Zhu, E Merkurjev, L Ke, L Chen… - Chemical …, 2023 - ACS Publications
Small data are often used in scientific and engineering research due to the presence of
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …
Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
VT Sabe, T Ntombela, LA Jhamba… - European Journal of …, 2021 - Elsevier
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …
clinical drug discovery, and various computational techniques and software programs are …
A critical overview of computational approaches employed for COVID-19 drug discovery
COVID-19 has resulted in huge numbers of infections and deaths worldwide and brought
the most severe disruptions to societies and economies since the Great Depression …
the most severe disruptions to societies and economies since the Great Depression …
Application of computational biology and artificial intelligence in drug design
Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …
expense. Booming computational approaches, including computational biology, computer …
Converting nanotoxicity data to information using artificial intelligence and simulation
Decades of nanotoxicology research have generated extensive and diverse data sets.
However, data is not equal to information. The question is how to extract critical information …
However, data is not equal to information. The question is how to extract critical information …
A lesson for the maestro of the replication fork: targeting the protein‐binding interface of proliferating cell nuclear antigen for anticancer therapy
VK Bhardwaj, R Purohit - Journal of Cellular Biochemistry, 2022 - Wiley Online Library
The proliferating cell nuclear antigen (PCNA) has emerged as a promising candidate for the
development of novel cancer therapeutics. PCNA is a nononcogenic mediator of DNA …
development of novel cancer therapeutics. PCNA is a nononcogenic mediator of DNA …
fastDRH: a webserver to predict and analyze protein–ligand complexes based on molecular docking and MM/PB (GB) SA computation
Z Wang, H Pan, H Sun, Y Kang, H Liu… - Briefings in …, 2022 - academic.oup.com
Predicting the native or near-native binding pose of a small molecule within a protein
binding pocket is an extremely important task in structure-based drug design, especially in …
binding pocket is an extremely important task in structure-based drug design, especially in …
Molecular basis of polyspecific drug and xenobiotic recognition by OCT1 and OCT2
A wide range of endogenous and xenobiotic organic ions require facilitated transport
systems to cross the plasma membrane for their disposition. In mammals, organic cation …
systems to cross the plasma membrane for their disposition. In mammals, organic cation …
In silico evaluation of Iranian medicinal plant phytoconstituents as inhibitors against main protease and the receptor-binding domain of SARS-CoV-2
The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in …
syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in …
Lean-docking: exploiting ligands' predicted docking scores to accelerate molecular docking
F Berenger, A Kumar, KYJ Zhang… - Journal of Chemical …, 2021 - ACS Publications
In structure-based virtual screening (SBVS), a binding site on a protein structure is used to
search for ligands with favorable nonbonded interactions. Because it is computationally …
search for ligands with favorable nonbonded interactions. Because it is computationally …